(2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide

C13H16BrF3N2O — CID 61178655

IUPAC(2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H16BrF3N2O/c1-7(2)5-10(18)12(20)19-11-4-3-8(14)6-9(11)13(15,16)17/h3-4,6-7,10H,5,18H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKeyFGONEFDDOFWSNF-JTQLQIEISA-N
MW353.18 g/mol
LogP3.78
Rot. Bonds4

About (2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide

(2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide (PubChem CID 61178655) has the molecular formula C13H16BrF3N2O and a molecular weight of 353.18 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide
PubChem CID61178655
Molecular FormulaC13H16BrF3N2O
Molecular Weight353.18 g/mol
Exact Mass352.04
IUPAC Name(2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H16BrF3N2O/c1-7(2)5-10(18)12(20)19-11-4-3-8(14)6-9(11)13(15,16)17/h3-4,6-7,10H,5,18H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKeyFGONEFDDOFWSNF-JTQLQIEISA-N
XLogP3.78
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]propanamide
CID 54995593
2-bromo-N-[4-bromo-2-(trifluoromethyl)phenyl]propanamide
CID 107904014
2-amino-N-(5-bromo-2-methylphenyl)-4-methylpentanamide
CID 43712543
N-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-difluoroacetamide
CID 103515406
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid
CID 65482829
(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 65491406
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea
CID 113225657
2-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 43707417
(2S)-2-amino-N-(5-bromo-2-cyanophenyl)-4-methylpentanamide
CID 107798203
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentan-1-ol
CID 65485566
(2S)-2-amino-N-(2-bromo-5-fluorophenyl)-4-methylpentanamide
CID 103808541
(2R)-2-amino-N-(6-bromonaphthalen-2-yl)-4-methylpentanamide
CID 104903779

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide (CID 61178655) is (2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)Nc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide?
The InChIKey is FGONEFDDOFWSNF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16BrF3N2O/c1-7(2)5-10(18)12(20)19-11-4-3-8(14)6-9(11)13(15,16)17/h3-4,6-7,10H,5,18H2,1-2H3,(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide?
(2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide has a molecular weight of 353.18 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide is sourced from PubChem (CID 61178655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).